Suchergebnisse

We address the coexistence of massless and massive topological edge states at the interface between two materials with different topological phases. We modify the well-known Bernevig-Hughes-Zhang model to introduce a smooth function describing the band inversion and the band bending due to electrostatic effects between the bulk of the quantum well and the vacuum. Within this minimal model we identify distinct parameter sets that can lead to the coexistence of the two types of edge states and that determine their number and characteristics. We propose several experimental setups that could demonstrate their presence in two-dimensional topological systems, as well as ways to regulate or tune the contribution of the massive edge states to the conductance of associated electronic devices. Our results suggest that such states may also be present in novel two-dimensional van der Waals topological materials. ; The work of T.L.v.d.B. and D.B. was supported by the Spanish Ministerio de Economía y Competitividad (MINECO) through Project No. FIS2014-55987-P, by Spanish Ministerio de Ciecia, Innovation y Universidades (MICINN) through Project No. FIS2017-82804-P, and by the Transnational Common Laboratory Quantum-ChemPhys. M.R.C. acknowledges funding from the Spanish Government through Project No. MAT2017-88377-C2-2-R (AEI/FEDER UE) and the Generalitat Valenciana through Grant No. Cidegent2018004.

In topological systems, a modulation in the gap onset near interfaces can lead to the appearance of massive edge states, as were first described by Volkov and Pankratov. In this work, we study graphene nanoribbons in the presence of intrinsic spin-orbit coupling smoothly modulated near the system edges. We show that this space modulation leads to the appearance of Volkov-Pankratov states, in addition to the topologically protected ones. We obtain this result by means of two complementary methods, one based on the effective low-energy Dirac equation description and the other on a fully numerical tight-binding approach, finding excellent agreement between the two. We then show how transport measurements might reveal the presence of Volkov-Pankratov states, and discuss possible graphenelike structures in which such states might be observed. ; The work of T.B. and D.B. was supported by the Spanish Ministerio de Ciencia, Innovation y Universidades (MICINN) through Project No. FIS2017-82804-P, and by the Transnational Common Laboratory Quantum-ChemPhys. M.R.C. acknowledges funding from the Spanish Government through Project No. MAT2017-88377-C2-2-R (AEI/FEDER) and the Generalitat Valenciana through Grant No. Cidegent2018004.

Our analysis of the contact formation processes undergone by Au, Ag, and Cu nanojunctions reveals that the distance at which the two closest atoms on a pair of opposing electrodes jump into contact is, on average, 2 times longer for Au than either Ag or Cu. This suggests the existence of a longer-range interaction between those two atoms in the case of Au, a result of the significant relativistic energy contributions to the electronic structure of this metal, as confirmed by ab initio calculations. Once in the contact regime, the differences between Au, Ag, and Cu are subtle, and the conductance of single-atom contacts for metals of similar chemical valence is mostly determined by geometry and coordination. ; This work has been funded by the Spanish Government through Grants No. FIS2013-47328 and No. MAT2016-78625 and the Conselleria d'Educació, Investigació, Cultura i Esport de la Generalitat Valenciana, PROMETEO/2017/139. C. S. gratefully acknowledges financial support from SEPE Servicio Público de Empleo Estatal. W. D. acknowledges funding from the National Research Foundation of South Africa through the Innovation Doctoral scholarship programme, Grant No. UID 102574.

The conductance across an atomically narrow metallic contact can be measured by using scanning tunneling microscopy. In certain situations, a jump in the conductance is observed right at the point of contact between the tip and the surface, which is known as "jump to contact" (JC). Such behavior provides a way to explore, at a fundamental level, how bonding between metallic atoms occurs dynamically. This phenomenon depends not only on the type of metal but also on the geometry of the two electrodes. For example, while some authors always find JC when approaching two atomically sharp tips of Cu, others find that a smooth transition occurs when approaching a Cu tip to an adatom on a flat surface of Cu. In an attempt to show that all these results are consistent, we make use of atomistic simulations; in particular, classical molecular dynamics together with density functional theory transport calculations to explore a number of possible scenarios. Simulations are performed for two different materials: Cu and Au in a [100] crystal orientation and at a temperature of 4.2 K. These simulations allow us to study the contribution of short- and long-range interactions to the process of bonding between metallic atoms, as well as to compare directly with experimental measurements of conductance, giving a plausible explanation for the different experimental observations. Moreover, we show a correlation between the cohesive energy of the metal, its Young's modulus, and the frequency of occurrence of a jump to contact. ; W. Dednam acknowledges support from the National Research Foundation of South Africa through the Scarce Skills Masters scholarship funding programme (Grant Unique Number 92138). This work is supported by the Generalitat Valenciana through Grant Reference PROMETEO2012/011 and MINECO under Grant No. FIS2013-47328, by European Union structural funds and the Comunidad de Madrid Programs S2013/MIT-3007 and P2013/MIT-2850. This work is also part of the research programme of the Foundation for Fundamental Research on Matter (FOM), which is financially supported by the Netherlands Organisation for Scientific Research (NWO).

Atomic-sized contacts of iron, created in scanning tunneling microscope break junctions, present unusually high values of conductance compared to other metals. This result is counterintuitive since, at the nanoscale, body-centered-cubic metals are expected to exhibit lower coordination than face-centered-cubic metals. In this work we first perform classical molecular dynamics simulations of the contact rupture, using two different interatomic potentials. The first potential is isotropic, and produces mostly single-atom prerupture contacts. The second potential accounts for the directional bonding in the materials, and produces mostly highly coordinated prerupture structures, generally consisting of more than one atom in contact. To compare the two different types of structures with experiments, we use them as input to density functional theory electronic transport calculations of the conductance. We find that the highly coordinated structures, obtained from the anisotropic potential, yield higher conductances which are statistically in better agreement with those measured for body-centered-cubic iron. We thus conclude that the directional bonding plays an important role in body-centered-cubic metals. ; This work was supported by the Generalitat Valenciana through PROMETEO2017/139 and GENT (CDEIGENT2018/028), the Spanish government through Grants No. MAT2016-78625-C2-1-P and No. FIS2016-80434-P, and the Spanish Ministry of Science and Innovation, through the "María de Maeztu" Programme for Units of Excellence in R&D (CEX2018-000805-M), by Comunidad Autónoma de Madrid through Grant No. S2018/NMT-4321 (NanomagCOST-CM), by the Fundación Ramón Areces, and by the European Union Graphene Flagship under Grant No. 604391.

Van der Waals materials with narrow energy gaps and efficient response over a broadband optical spectral range are key to widen the energy window of nanoscale optoelectronic devices. Here, we characterize FePS3 as an appealing narrow-gap p-type semiconductor with an efficient broadband photo-response, a high refractive index, and a remarkable resilience against air and light exposure. To enable fast prototyping, we provide a straightforward guideline to determine the thickness of few-layered FePS3 nanosheets extracted from the optical transmission characteristics of several flakes. The analysis of the electrical photo-response of FePS3 devices as a function of the excitation energy confirms a narrow gap suitable for near IR detection (1.23 eV) and, more interestingly, reveals a broad spectral responsivity up to the ultraviolet region. The experimental estimate for the gap energy is corroborated by ab-initio calculations. An analysis of photocurrent as a function of gate voltage and incident power reveals a photo-response dominated by photogating effects. Finally, aging studies of FePS3 nanosheets under ambient conditions show a limited reactivity of the outermost layers of flakes in long exposures to air. ; The present work has received funding from the European Union's Horizon 2020 research and innovation program through the European Research Council grants ERC-2017-StG-755655 2D-TOPSENSE, ERC-2018-AdG-788222 MOL-2D, under the Graphene Flagship through projects GrapheneCore2 (grant nr. 785219), and GrapheneCore3 (grant nr. 881603) and through the COST Action CA15128 MOLSPIN. The authors also acknowledge funding from the Spanish Government through the Unit of Excellence "María de Maeztu" MDM-2015-0538, through projects MAT2017-88377-C2-2-R (AEI/FEDER), MAT2017-88377, MAT2017-89528 (AEI/FEDER), and R.F.'s Juan de la Cierva-formación fellowship FJCI-2017-32919. This work has been supported by the Generalitat Valenciana, through grants CIDEGENT/2018/004, CIDEGENT/2018/005, CDEIGENT/2019/022, the Prometeo Program of Excellence, and M.R.'s APOSTD/2020/249 fellowship.

Graphene is an excellent material for long-distance spin transport but allows little spin manipulation. Transition-metal dichalcogenides imprint their strong spin-orbit coupling into graphene via the proximity effect, and it has been predicted that efficient spin-to-charge conversion due to spin Hall and Rashba-Edelstein effects could be achieved. Here, by combining Hall probes with ferromagnetic electrodes, we unambiguously demonstrate experimentally the spin Hall effect in graphene induced by MoS2 proximity and for varying temperatures up to room temperature. The fact that spin transport and the spin Hall effect occur in different parts of the same material gives rise to a hitherto unreported efficiency for the spin-to-charge voltage output. Additionally, for a single graphene/MoS2 heterostructure-based device, we evidence a superimposed spin-to-charge current conversion that can be indistinguishably associated with either the proximity-induced Rashba-Edelstein effect in graphene or the spin Hall effect in MoS2. By a comparison of our results to theoretical calculations, the latter scenario is found to be the most plausible one. Our findings pave the way toward the combination of spin information transport and spin-to-charge conversion in two-dimensional materials, opening exciting opportunities in a variety of future spintronic applications. ; This work is supported by the Spanish MINECO under the Maria de Maeztu Units of Excellence Programme (MDM-2016-0618) and under projects MAT2015-65159-R and MAT2017-82071-ERC and by the European Union H2020 under the Marie Curie Actions (QUESTECH). The work in ICN2 is supported by Spanish MINECO under Severo Ochoa program (Grant No. Sev-2017-0706). S.R. and J.H.G. acknowledge support from the European Union Seventh Framework Programme under grant agreement no. 785219 Graphene Flagship and the computational resources from PRACE and the Barcelona Supercomputing Center (project no. 2015133194). M. V. acknowledges funding received from la Caixa foundation.

Single-layer semiconducting transition metal dichalcogenides (2H-TMDs) display robust excitonic photoluminescence emission, which can be improved by controlled changes to the environment and the chemical potential of the material. However, a drastic emission quench has been generally observed when TMDs are stacked in van der Waals heterostructures, which often favor the nonradiative recombination of photocarriers. Herein, we achieve an enhancement of the photoluminescence of single-layer MoS2 on top of van der Waals FePS3. The optimal energy band alignment of this heterostructure preserves light emission of MoS2 against nonradiative interlayer recombination processes and favors the charge transfer from MoS2, an n-type semiconductor, to FePS3, a p-type narrow-gap semiconductor. The strong depletion of carriers in the MoS2 layer is evidenced by a dramatic increase in the spectral weight of neutral excitons, which is strongly modulated by the thickness of the FePS3 underneath, leading to the increase of photoluminescence intensity. The present results demonstrate the potential for the rational design of van der Waals heterostructures with advanced optoelectronic properties. ; The authors acknowledge funding from Generalitat Valenciana through grants IDIFEDER/2020/005, IDIFEDER/2018/061, PROMETEO Program and PO FEDER Program, the APOSTD/2020/249 fellowship for M.R., and support from the Plan Gen-T of Excellence for J.J.B. (CDEIGENT/ 2019/022), J.C.-F. (CIDEGENT/2018/005), and M.R.C (CideGenT2018004); from the Spanish MCINN through grants PLASTOP PID2020-119124RB-I00, 2D-HETEROS PID2020-117152RB-100, and Excellence Unit "María de Maeztu" CEX2019-000919-M; and from the European Union (ERC-2021-StG-101042680 2D-SMARTiES and ERC AdG Mol-2D 788222).

Scattering of electrons by localized spins is the ultimate process enabling detection and control of the magnetic state of a spin-doped material. At the molecular scale, scattering is mediated by the orbitals hosting the spin. Here we report the selective excitation of a molecular spin by tunneling through different molecular orbitals. Spatially resolved tunneling spectra on iron-porphyrins reveal that the inelastic spin excitation extends beyond the iron site, changing shape and symmetry along the molecule. Combining density functional theory simulations with a phenomenological scattering model, we show that the extension and lineshape of the inelastic signal are due to excitation pathways assisted by different frontier orbitals. By selecting the intramolecular site for electron injection, the relative weight of iron and pyrrole orbitals in the tunneling process is modified. Thus, the excitation mechanism, reflected by its spectral lineshape, depends on the degree of localization and energy alignment of the chosen molecular orbital. ; This work has been funded by the COST 15128 Molecular Spintronics project, by Marie Curie IF ARTE, by the Spanish Ministerio de Economía y Competitividad (MINECO) through the cooperative grant No. MAT2016-78293 and grant No. FIS2016-75862-P, and by the Basque Government (Dep. Industry, Grant PI-2015-1-42, Dep. Education, Grant PI-2016-1-27 and Grant IT-756-13), the EU project PAMS (610446), and the European Regional Development Fund (ERDF). ; Peer reviewed

Scattering of electrons by localized spins is the ultimate process enabling detection and control of the magnetic state of a spin-doped material. At the molecular scale, scattering is mediated by the orbitals hosting the spin. Here we report the selective excitation of a molecular spin by tunneling through different molecular orbitals. Spatially resolved tunneling spectra on iron-porphyrins reveal that the inelastic spin excitation extends beyond the iron site, changing shape and symmetry along the molecule. Combining density functional theory simulations with a phenomenological scattering model, we show that the extension and lineshape of the inelastic signal are due to excitation pathways assisted by different frontier orbitals. By selecting the intramolecular site for electron injection, the relative weight of iron and pyrrole orbitals in the tunneling process is modified. Thus, the excitation mechanism, reflected by its spectral lineshape, depends on the degree of localization and energy alignment of the chosen molecular orbital. ; This work has been funded by the COST 15128 Molecular Spintronics project, by Marie Curie IF ARTE, by the Spanish Ministerio de Economía y Competitividad (MINECO) through the cooperative grant No. MAT2016-78293 and grant No. FIS2016-75862-P, and by the Basque Government (Dep. Industry, Grant PI-2015-1-42, Dep. Education, Grant PI-2016-1-27 and Grant IT-756-13), the EU project PAMS (610446), and the European Regional Development Fund (ERDF).

Efficient and versatile spin-to-charge current conversion is crucial for the development of spintronic applications, which strongly rely on the ability to electrically generate and detect spin currents. In this context, the spin Hall effect has been widely studied in heavy metals with strong spin–orbit coupling. While the high crystal symmetry in these materials limits the conversion to the orthogonal configuration, unusual configurations are expected in low-symmetry transition-metal dichalcogenide semimetals, which could add flexibility to the electrical injection and detection of pure spin currents. Here, we report the observation of spin-to-charge conversion in MoTe2 flakes, which are stacked in graphene lateral spin valves. We detect two distinct contributions arising from the conversion of two different spin orientations. In addition to the conventional conversion where the spin polarization is orthogonal to the charge current, we also detect a conversion where the spin polarization and the charge current are parallel. Both contributions, which could arise either from bulk spin Hall effect or surface Edelstein effect, show large efficiencies comparable to the best spin Hall metals and topological insulators. Our finding enables the simultaneous conversion of spin currents with any in-plane spin polarization in one single experimental configuration. ; This work is supported by the Spanish MINECO under the Maria de Maeztu Units of Excellence Programme (MDM-2016-0618) and under projects MAT2015-65159-R, RTI2018-094861-B-100, MAT2017-88377-C2-2-R, and MAT2017-82071-ERC, and by the European Union H2020 under the Marie Curie Actions (794982-2DSTOP and 766025-QuESTech). N.O. thanks the Spanish MINECO for a Ph.D. fellowship (grant no. BES-2017-07963). V.T.P. acknowledges postdoctoral fellowship support "Juan de la Cierva-incorporación" program by the Spanish MINECO (grant no. FJCI-2017-34494).